GENERAL INFO

Title: 000085083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -746.017122561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7898 -2.5608 0.2770 2.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6098 -86.4810 -93.7152 -0.0778 1.3890 -2.9679

JOB |

Energies

Energy Value Units
SCF Done: -746.017120675 Eh
Zero-point correction 0.264050 Eh
Thermal correction to Energy 0.280569 Eh
Thermal correction to Enthalpy 0.281514 Eh
Thermal correction to Gibbs Free Energy 0.219200 Eh
Sum of electronic and zero-point Energies -745.753070 Eh
Sum of electronic and thermal Energies -745.736551 Eh
Sum of electronic and thermal Enthalpies -745.735607 Eh
Sum of electronic and thermal Free Energies -745.797921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7752 2.5662 -0.2672 2.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5411 -86.3617 -93.7457 0.2875 -1.4180 -2.8984

Report data Creative Commons License
This HTML file Creative Commons License